1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(2-ethoxyphenyl)-1-methylthiourea

C15H19BrN4OS — CID 19464884

IUPAC1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(2-ethoxyphenyl)-1-methylthiourea
SMILESCCOc1ccccc1NC(=S)N(C)Cc1c(Br)cnn1C
InChIInChI=1S/C15H19BrN4OS/c1-4-21-14-8-6-5-7-12(14)18-15(22)19(2)10-13-11(16)9-17-20(13)3/h5-9H,4,10H2,1-3H3,(H,18,22)
InChIKeyJKEUOZKZYKPOKW-UHFFFAOYSA-N
MW383.32 g/mol
LogP3.41
Rot. Bonds5

About 1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(2-ethoxyphenyl)-1-methylthiourea

1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(2-ethoxyphenyl)-1-methylthiourea (PubChem CID 19464884) has the molecular formula C15H19BrN4OS and a molecular weight of 383.32 g/mol. Its IUPAC name is 1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(2-ethoxyphenyl)-1-methylthiourea.

Molecular Properties

Compound Name1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(2-ethoxyphenyl)-1-methylthiourea
PubChem CID19464884
Molecular FormulaC15H19BrN4OS
Molecular Weight383.32 g/mol
Exact Mass382.05
IUPAC Name1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(2-ethoxyphenyl)-1-methylthiourea
SMILESCCOc1ccccc1NC(=S)N(C)Cc1c(Br)cnn1C
InChIInChI=1S/C15H19BrN4OS/c1-4-21-14-8-6-5-7-12(14)18-15(22)19(2)10-13-11(16)9-17-20(13)3/h5-9H,4,10H2,1-3H3,(H,18,22)
InChIKeyJKEUOZKZYKPOKW-UHFFFAOYSA-N
XLogP3.41
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.32
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(2-ethoxyphenyl)-1-methylthiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-ethoxyphenyl)-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]thiourea
CID 19456212
1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1-methyl-3-(3-methylphenyl)thiourea
CID 19464862
3-(1-benzyl-3,5-dimethylpyrazol-4-yl)-1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1-methylthiourea
CID 19464923
1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[3-(dimethylamino)propyl]-1-methylthiourea
CID 19464874
5-[(2-ethoxyanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630565
3-[2-(difluoromethoxy)phenyl]-1-methyl-1-[(2-methylpyrazol-3-yl)methyl]thiourea
CID 19464840
1-benzyl-1-[(3-bromophenyl)methyl]-3-(2-ethoxyphenyl)thiourea
CID 4097114
1-benzyl-3-(2-ethoxyphenyl)-1-(2-phenylethyl)thiourea
CID 23853291
N-(2-ethoxyphenyl)-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]acetamide
CID 22196148
1-cyclopentyl-3-(2-ethoxyphenyl)-1-(pyridin-4-ylmethyl)thiourea
CID 4120176
N-(2-ethoxyphenyl)-2,5-dihydropyrrole-1-carbothioamide
CID 23828847
2-[2-(2-bromoanilino)-2-oxoethyl]sulfanyl-N-(2-ethoxyphenyl)acetamide
CID 40913778

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(2-ethoxyphenyl)-1-methylthiourea?
The IUPAC name of 1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(2-ethoxyphenyl)-1-methylthiourea (CID 19464884) is 1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(2-ethoxyphenyl)-1-methylthiourea.
What is the SMILES notation for 1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(2-ethoxyphenyl)-1-methylthiourea?
The canonical SMILES for 1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(2-ethoxyphenyl)-1-methylthiourea is CCOc1ccccc1NC(=S)N(C)Cc1c(Br)cnn1C.
What is the InChIKey of 1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(2-ethoxyphenyl)-1-methylthiourea?
The InChIKey is JKEUOZKZYKPOKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN4OS/c1-4-21-14-8-6-5-7-12(14)18-15(22)19(2)10-13-11(16)9-17-20(13)3/h5-9H,4,10H2,1-3H3,(H,18,22).
What are the key properties of 1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(2-ethoxyphenyl)-1-methylthiourea?
1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(2-ethoxyphenyl)-1-methylthiourea has a molecular weight of 383.32 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(2-ethoxyphenyl)-1-methylthiourea is sourced from PubChem (CID 19464884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).